CID 1993387

587003-80-3

Structural Information

Molecular Formula
C18H16BrF2N3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=C(C=C3Br)F)F)SC(=C2C)C
InChI
InChI=1S/C18H16BrF2N3O2S2/c1-4-24-17(26)14-8(2)9(3)28-16(14)23-18(24)27-7-13(25)22-15-11(19)5-10(20)6-12(15)21/h5-6H,4,7H2,1-3H3,(H,22,25)
InChIKey
SCPOOLIZAJPYIT-UHFFFAOYSA-N
Compound name
N-(2-bromo-4,6-difluorophenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.98355 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.99083 183.9
[M+Na]+ 509.97277 200.0
[M-H]- 485.97627 190.5
[M+NH4]+ 505.01737 197.8
[M+K]+ 525.94671 184.1
[M+H-H2O]+ 469.98081 181.8
[M+HCOO]- 531.98175 192.9
[M+CH3COO]- 545.99740 233.1
[M+Na-2H]- 507.95822 183.4
[M]+ 486.98300 208.9
[M]- 486.98410 208.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.